test: enable pubchem tests

PaccMann · Mar 21, 2023 · 44e9c02 · 44e9c02
1 parent fea29ce
commit 44e9c02
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Showing 2 changed files with 20 additions and 18 deletions.
diff --git a/pytoda/__init__.py b/pytoda/__init__.py
@@ -1,2 +1,2 @@
 name = 'pytoda'
-__version__ = '1.1.2'
+__version__ = '1.1.3'
diff --git a/pytoda/preprocessing/tests/test_crawlers.py b/pytoda/preprocessing/tests/test_crawlers.py
@@ -4,6 +4,8 @@
 from pytoda.preprocessing.crawlers import (  # query_pubchem,; remove_pubchem_smiles,
     get_smiles_from_pubchem,
     get_smiles_from_zinc,
+    remove_pubchem_smiles,
+    query_pubchem,
 )
 
 
@@ -83,29 +85,29 @@ def test_get_smiles_from_pubchem(self) -> None:
 
     def test_query_pubchem(self) -> None:
         """Test query_pubchem"""
-        pass
+        # pass
         # Disabled due to bug in pubchem api
-        # smiles_list = [
-        #     'O1C=CC=NC(=O)C1=O',
-        #     'CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1',
-        #     'Clc1ccccc2ccnc12',
-        # ]
-        # ground_truths = [(True, 67945516), (False, -2), (False, -1)]
-        # for gt, smiles in zip(ground_truths, smiles_list):
-        #     self.assertTupleEqual(query_pubchem(smiles), gt)
+        smiles_list = [
+            'O1C=CC=NC(=O)C1=O',
+            'CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1',
+            'Clc1ccccc2ccnc12',
+        ]
+        ground_truths = [(True, 67945516), (False, -2), (False, -1)]
+        for gt, smiles in zip(ground_truths, smiles_list):
+            self.assertTupleEqual(query_pubchem(smiles), gt)
 
     def test_remove_pubchem_smiles(self) -> None:
         """Test remove_pubchem_smiles"""
-        pass
+        # pass
 
         # Disabled due to bug in pubchem api
-        # smiles_list = [
-        #     'O1C=CC=NC(=O)C1=O',
-        #     'CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1',
-        #     'Clc1ccccc2ccnc12',
-        # ]
-        # ground_truth = ['CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1', 'Clc1ccccc2ccnc12']
-        # self.assertListEqual(remove_pubchem_smiles(smiles_list), ground_truth)
+        smiles_list = [
+            'O1C=CC=NC(=O)C1=O',
+            'CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1',
+            'Clc1ccccc2ccnc12',
+        ]
+        ground_truth = ['CC(N)S(O)(=O)C(C)CC(C(C)C)c1cc(F)cc(F)c1', 'Clc1ccccc2ccnc12']
+        self.assertListEqual(remove_pubchem_smiles(smiles_list), ground_truth)
 
 
 if __name__ == '__main__':